title: Understanding ion-ion interactions in bulk and aqueous interfaces using molecular simulations.
abstract: In addition to its scientific significance, the distribution of ions in the bulk and at aqueous interfaces is also very important for practical reasons. Providing a quantitative description of the ionic distribution, and describing interactions between ions in different environments, remains a challenge, and is the subject of current debate. In this study, we found that interionic potentials of mean force (PMFs) and interfacial properties are very sensitive to the ion-ion interaction potential models. Our study predicted a Sr(2+)--CI- PMF with no contact ion-pair state and a shallow solvent-separated ion-pair state. In addition, we were able to quantitatively capture the experimental X-ray reflectivity results of the aqueous salt interface of the Sr(2+)--Cl- ion-pair, and provided a detailed physical description of the interfacial structure for this system. We also predicted the Xray reflectivity results for SrBr2 and SrI2 systems.
authors.affiliation: Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, Richland, WA4 93352, USA. liem.dang@pnnl.gov
authors.forename: Liem X
authors.initials: LX
authors.lastname: Dang
authors.forename: Xiuquan
authors.initials: X
authors.lastname: Sun
authors.forename: Bojana
authors.initials: B
authors.lastname: Ginovska-Pangovska
authors.forename: Harsha V R
authors.initials: HV
authors.lastname: Annapureddy
authors.forename: Tai Ba
authors.initials: TB
authors.lastname: Truong